USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 182 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 15 CYS SG : rot -20:sc= -1.05 USER MOD Set 1.2: A 18 CYS SG : rot -57:sc= -0.907 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -4.11 K(o=-10,f=-12) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -4.11 X(o=-10,f=-10) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot -37:sc= 0.815 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= -0.0397 USER MOD Single : A 27 THR OG1 : rot -169:sc= -1.15 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -0.651 X(o=-0.65,f=-0.3) USER MOD Single : A 33 LYS NZ :NH3+ -177:sc= -0.22 (180deg=-0.248) USER MOD ----------------------------------------------------------------- ATOM 133 N PHE A 13 -6.334 -5.175 -4.242 1.00 0.00 N ATOM 134 CA PHE A 13 -5.635 -4.551 -5.359 1.00 0.00 C ATOM 135 C PHE A 13 -4.164 -4.324 -5.022 1.00 0.00 C ATOM 136 O PHE A 13 -3.838 -3.663 -4.037 1.00 0.00 O ATOM 137 CB PHE A 13 -6.297 -3.221 -5.724 1.00 0.00 C ATOM 138 CG PHE A 13 -7.718 -3.366 -6.189 1.00 0.00 C ATOM 139 CD1 PHE A 13 -8.738 -3.600 -5.280 1.00 0.00 C ATOM 140 CD2 PHE A 13 -8.035 -3.268 -7.534 1.00 0.00 C ATOM 141 CE1 PHE A 13 -10.046 -3.735 -5.705 1.00 0.00 C ATOM 142 CE2 PHE A 13 -9.341 -3.402 -7.965 1.00 0.00 C ATOM 143 CZ PHE A 13 -10.348 -3.635 -7.049 1.00 0.00 C ATOM 0 HA PHE A 13 -5.694 -5.225 -6.214 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -6.273 -2.562 -4.856 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -5.714 -2.737 -6.508 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -8.508 -3.678 -4.228 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -7.252 -3.085 -8.255 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -10.831 -3.919 -4.987 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -9.574 -3.325 -9.017 1.00 0.00 H new ATOM 0 HZ PHE A 13 -11.370 -3.739 -7.383 1.00 0.00 H new ATOM 153 N GLU A 14 -3.282 -4.879 -5.847 1.00 0.00 N ATOM 154 CA GLU A 14 -1.846 -4.738 -5.636 1.00 0.00 C ATOM 155 C GLU A 14 -1.269 -3.643 -6.528 1.00 0.00 C ATOM 156 O GLU A 14 -1.543 -3.595 -7.727 1.00 0.00 O ATOM 157 CB GLU A 14 -1.135 -6.065 -5.913 1.00 0.00 C ATOM 158 CG GLU A 14 0.337 -6.057 -5.536 1.00 0.00 C ATOM 159 CD GLU A 14 1.034 -7.359 -5.879 1.00 0.00 C ATOM 160 OE1 GLU A 14 0.824 -7.866 -7.001 1.00 0.00 O ATOM 161 OE2 GLU A 14 1.789 -7.871 -5.026 1.00 0.00 O ATOM 0 H GLU A 14 -3.536 -5.430 -6.667 1.00 0.00 H new ATOM 0 HA GLU A 14 -1.684 -4.457 -4.595 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -1.638 -6.859 -5.362 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -1.229 -6.304 -6.972 1.00 0.00 H new ATOM 0 HG2 GLU A 14 0.836 -5.236 -6.051 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.433 -5.868 -4.467 1.00 0.00 H new ATOM 168 N CYS A 15 -0.470 -2.764 -5.933 1.00 0.00 N ATOM 169 CA CYS A 15 0.145 -1.668 -6.672 1.00 0.00 C ATOM 170 C CYS A 15 1.008 -2.197 -7.814 1.00 0.00 C ATOM 171 O CYS A 15 1.883 -3.039 -7.608 1.00 0.00 O ATOM 172 CB CYS A 15 0.994 -0.806 -5.734 1.00 0.00 C ATOM 173 SG CYS A 15 1.632 0.719 -6.499 1.00 0.00 S ATOM 0 H CYS A 15 -0.233 -2.789 -4.941 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.652 -1.057 -7.096 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.396 -0.540 -4.862 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.835 -1.399 -5.375 1.00 0.00 H new ATOM 0 HG CYS A 15 1.611 0.597 -7.793 1.00 0.00 H new ATOM 178 N THR A 16 0.755 -1.698 -9.020 1.00 0.00 N ATOM 179 CA THR A 16 1.506 -2.121 -10.195 1.00 0.00 C ATOM 180 C THR A 16 2.817 -1.352 -10.315 1.00 0.00 C ATOM 181 O THR A 16 3.384 -1.242 -11.401 1.00 0.00 O ATOM 182 CB THR A 16 0.688 -1.924 -11.485 1.00 0.00 C ATOM 183 OG1 THR A 16 -0.678 -2.289 -11.260 1.00 0.00 O ATOM 184 CG2 THR A 16 1.261 -2.758 -12.621 1.00 0.00 C ATOM 0 H THR A 16 0.035 -1.000 -9.208 1.00 0.00 H new ATOM 0 HA THR A 16 1.721 -3.182 -10.069 1.00 0.00 H new ATOM 0 HB THR A 16 0.740 -0.872 -11.765 1.00 0.00 H new ATOM 0 HG1 THR A 16 -1.191 -2.159 -12.085 1.00 0.00 H new ATOM 0 HG21 THR A 16 0.667 -2.603 -13.522 1.00 0.00 H new ATOM 0 HG22 THR A 16 2.292 -2.457 -12.809 1.00 0.00 H new ATOM 0 HG23 THR A 16 1.235 -3.813 -12.347 1.00 0.00 H new ATOM 192 N GLU A 17 3.293 -0.824 -9.192 1.00 0.00 N ATOM 193 CA GLU A 17 4.538 -0.065 -9.173 1.00 0.00 C ATOM 194 C GLU A 17 5.522 -0.660 -8.170 1.00 0.00 C ATOM 195 O GLU A 17 6.669 -0.956 -8.509 1.00 0.00 O ATOM 196 CB GLU A 17 4.263 1.400 -8.827 1.00 0.00 C ATOM 197 CG GLU A 17 3.336 2.094 -9.811 1.00 0.00 C ATOM 198 CD GLU A 17 3.076 3.542 -9.444 1.00 0.00 C ATOM 199 OE1 GLU A 17 2.256 3.784 -8.534 1.00 0.00 O ATOM 200 OE2 GLU A 17 3.690 4.432 -10.067 1.00 0.00 O ATOM 0 H GLU A 17 2.836 -0.908 -8.284 1.00 0.00 H new ATOM 0 HA GLU A 17 4.982 -0.119 -10.167 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.826 1.453 -7.830 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.209 1.940 -8.790 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.772 2.048 -10.809 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.388 1.557 -9.852 1.00 0.00 H new ATOM 207 N CYS A 18 5.067 -0.833 -6.934 1.00 0.00 N ATOM 208 CA CYS A 18 5.905 -1.391 -5.880 1.00 0.00 C ATOM 209 C CYS A 18 5.457 -2.804 -5.519 1.00 0.00 C ATOM 210 O CYS A 18 6.280 -3.680 -5.258 1.00 0.00 O ATOM 211 CB CYS A 18 5.863 -0.498 -4.639 1.00 0.00 C ATOM 212 SG CYS A 18 4.244 -0.462 -3.804 1.00 0.00 S ATOM 0 H CYS A 18 4.121 -0.594 -6.637 1.00 0.00 H new ATOM 0 HA CYS A 18 6.929 -1.437 -6.251 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.617 -0.842 -3.931 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.135 0.518 -4.926 1.00 0.00 H new ATOM 0 HG CYS A 18 3.331 -0.076 -4.645 1.00 0.00 H new ATOM 217 N GLY A 19 4.144 -3.018 -5.507 1.00 0.00 N ATOM 218 CA GLY A 19 3.609 -4.326 -5.178 1.00 0.00 C ATOM 219 C GLY A 19 2.868 -4.332 -3.855 1.00 0.00 C ATOM 220 O GLY A 19 2.696 -5.382 -3.236 1.00 0.00 O ATOM 0 H GLY A 19 3.442 -2.309 -5.719 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.934 -4.649 -5.971 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.424 -5.049 -5.138 1.00 0.00 H new ATOM 224 N LYS A 20 2.430 -3.156 -3.418 1.00 0.00 N ATOM 225 CA LYS A 20 1.704 -3.029 -2.160 1.00 0.00 C ATOM 226 C LYS A 20 0.237 -3.407 -2.338 1.00 0.00 C ATOM 227 O LYS A 20 -0.460 -2.846 -3.182 1.00 0.00 O ATOM 228 CB LYS A 20 1.812 -1.598 -1.628 1.00 0.00 C ATOM 229 CG LYS A 20 1.448 -1.466 -0.159 1.00 0.00 C ATOM 230 CD LYS A 20 2.212 -0.334 0.505 1.00 0.00 C ATOM 231 CE LYS A 20 1.931 -0.273 1.999 1.00 0.00 C ATOM 232 NZ LYS A 20 2.081 1.108 2.536 1.00 0.00 N ATOM 0 H LYS A 20 2.565 -2.277 -3.917 1.00 0.00 H new ATOM 0 HA LYS A 20 2.152 -3.713 -1.440 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.831 -1.241 -1.775 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.160 -0.951 -2.215 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.377 -1.288 -0.063 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.663 -2.402 0.356 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.281 -0.469 0.340 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.935 0.614 0.043 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.920 -0.630 2.193 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.612 -0.943 2.524 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.881 1.107 3.557 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.053 1.440 2.374 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.413 1.743 2.053 1.00 0.00 H new ATOM 246 N ALA A 21 -0.225 -4.360 -1.535 1.00 0.00 N ATOM 247 CA ALA A 21 -1.609 -4.810 -1.601 1.00 0.00 C ATOM 248 C ALA A 21 -2.497 -3.994 -0.668 1.00 0.00 C ATOM 249 O ALA A 21 -2.185 -3.823 0.510 1.00 0.00 O ATOM 250 CB ALA A 21 -1.700 -6.290 -1.259 1.00 0.00 C ATOM 0 H ALA A 21 0.340 -4.835 -0.831 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.965 -4.661 -2.621 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.740 -6.612 -1.312 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.105 -6.865 -1.969 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.320 -6.454 -0.251 1.00 0.00 H new ATOM 256 N PHE A 22 -3.605 -3.491 -1.203 1.00 0.00 N ATOM 257 CA PHE A 22 -4.537 -2.690 -0.419 1.00 0.00 C ATOM 258 C PHE A 22 -5.933 -3.307 -0.436 1.00 0.00 C ATOM 259 O PHE A 22 -6.416 -3.750 -1.479 1.00 0.00 O ATOM 260 CB PHE A 22 -4.594 -1.259 -0.958 1.00 0.00 C ATOM 261 CG PHE A 22 -3.251 -0.590 -1.024 1.00 0.00 C ATOM 262 CD1 PHE A 22 -2.421 -0.777 -2.118 1.00 0.00 C ATOM 263 CD2 PHE A 22 -2.818 0.227 0.008 1.00 0.00 C ATOM 264 CE1 PHE A 22 -1.184 -0.163 -2.180 1.00 0.00 C ATOM 265 CE2 PHE A 22 -1.583 0.845 -0.049 1.00 0.00 C ATOM 266 CZ PHE A 22 -0.765 0.650 -1.145 1.00 0.00 C ATOM 0 H PHE A 22 -3.879 -3.624 -2.176 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.180 -2.669 0.611 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.034 -1.272 -1.955 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.255 -0.667 -0.325 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.744 -1.410 -2.931 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.453 0.383 0.867 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.546 -0.319 -3.037 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.258 1.480 0.762 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.200 1.132 -1.192 1.00 0.00 H new ATOM 276 N THR A 23 -6.576 -3.334 0.727 1.00 0.00 N ATOM 277 CA THR A 23 -7.915 -3.898 0.847 1.00 0.00 C ATOM 278 C THR A 23 -8.974 -2.902 0.390 1.00 0.00 C ATOM 279 O THR A 23 -10.171 -3.126 0.576 1.00 0.00 O ATOM 280 CB THR A 23 -8.217 -4.323 2.296 1.00 0.00 C ATOM 281 OG1 THR A 23 -9.465 -5.024 2.351 1.00 0.00 O ATOM 282 CG2 THR A 23 -8.268 -3.113 3.216 1.00 0.00 C ATOM 0 H THR A 23 -6.191 -2.972 1.599 1.00 0.00 H new ATOM 0 HA THR A 23 -7.947 -4.778 0.204 1.00 0.00 H new ATOM 0 HB THR A 23 -7.416 -4.981 2.632 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.095 -4.620 1.719 1.00 0.00 H new ATOM 0 HG21 THR A 23 -8.483 -3.439 4.234 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.307 -2.599 3.195 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.051 -2.433 2.880 1.00 0.00 H new ATOM 290 N ARG A 24 -8.527 -1.803 -0.209 1.00 0.00 N ATOM 291 CA ARG A 24 -9.438 -0.773 -0.693 1.00 0.00 C ATOM 292 C ARG A 24 -8.944 -0.186 -2.012 1.00 0.00 C ATOM 293 O ARG A 24 -7.933 0.516 -2.052 1.00 0.00 O ATOM 294 CB ARG A 24 -9.584 0.338 0.349 1.00 0.00 C ATOM 295 CG ARG A 24 -10.650 0.056 1.395 1.00 0.00 C ATOM 296 CD ARG A 24 -10.579 1.048 2.545 1.00 0.00 C ATOM 297 NE ARG A 24 -11.857 1.175 3.240 1.00 0.00 N ATOM 298 CZ ARG A 24 -12.129 2.141 4.109 1.00 0.00 C ATOM 299 NH1 ARG A 24 -11.216 3.061 4.390 1.00 0.00 N ATOM 300 NH2 ARG A 24 -13.316 2.189 4.700 1.00 0.00 N ATOM 0 H ARG A 24 -7.540 -1.603 -0.371 1.00 0.00 H new ATOM 0 HA ARG A 24 -10.411 -1.234 -0.862 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -8.626 0.484 0.849 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -9.824 1.272 -0.159 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -11.636 0.103 0.933 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -10.526 -0.957 1.779 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -9.813 0.729 3.252 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -10.275 2.023 2.164 1.00 0.00 H new ATOM 0 HE ARG A 24 -12.581 0.483 3.047 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -10.302 3.027 3.938 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -11.428 3.802 5.058 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -14.021 1.483 4.487 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -13.524 2.932 5.368 1.00 0.00 H new ATOM 314 N LYS A 25 -9.664 -0.478 -3.090 1.00 0.00 N ATOM 315 CA LYS A 25 -9.301 0.020 -4.411 1.00 0.00 C ATOM 316 C LYS A 25 -9.048 1.524 -4.375 1.00 0.00 C ATOM 317 O LYS A 25 -8.094 2.017 -4.976 1.00 0.00 O ATOM 318 CB LYS A 25 -10.408 -0.297 -5.420 1.00 0.00 C ATOM 319 CG LYS A 25 -10.018 -0.011 -6.860 1.00 0.00 C ATOM 320 CD LYS A 25 -11.215 -0.109 -7.791 1.00 0.00 C ATOM 321 CE LYS A 25 -10.793 -0.489 -9.202 1.00 0.00 C ATOM 322 NZ LYS A 25 -11.967 -0.739 -10.084 1.00 0.00 N ATOM 0 H LYS A 25 -10.503 -1.058 -3.074 1.00 0.00 H new ATOM 0 HA LYS A 25 -8.382 -0.478 -4.720 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -10.682 -1.348 -5.328 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -11.294 0.286 -5.170 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.583 0.986 -6.929 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -9.250 -0.717 -7.177 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -11.916 -0.850 -7.408 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -11.740 0.846 -7.812 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -10.184 0.309 -9.626 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -10.169 -1.382 -9.166 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -11.637 -0.995 -11.037 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -12.535 -1.518 -9.693 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -12.549 0.121 -10.139 1.00 0.00 H new ATOM 336 N SER A 26 -9.907 2.247 -3.664 1.00 0.00 N ATOM 337 CA SER A 26 -9.778 3.695 -3.552 1.00 0.00 C ATOM 338 C SER A 26 -8.510 4.069 -2.789 1.00 0.00 C ATOM 339 O SER A 26 -7.801 5.006 -3.160 1.00 0.00 O ATOM 340 CB SER A 26 -11.002 4.285 -2.849 1.00 0.00 C ATOM 341 OG SER A 26 -11.016 3.942 -1.474 1.00 0.00 O ATOM 0 H SER A 26 -10.700 1.854 -3.157 1.00 0.00 H new ATOM 0 HA SER A 26 -9.712 4.108 -4.558 1.00 0.00 H new ATOM 0 HB2 SER A 26 -10.999 5.370 -2.956 1.00 0.00 H new ATOM 0 HB3 SER A 26 -11.911 3.920 -3.327 1.00 0.00 H new ATOM 0 HG SER A 26 -11.807 4.333 -1.047 1.00 0.00 H new ATOM 347 N THR A 27 -8.231 3.330 -1.720 1.00 0.00 N ATOM 348 CA THR A 27 -7.050 3.584 -0.903 1.00 0.00 C ATOM 349 C THR A 27 -5.776 3.494 -1.735 1.00 0.00 C ATOM 350 O THR A 27 -4.975 4.429 -1.765 1.00 0.00 O ATOM 351 CB THR A 27 -6.955 2.590 0.270 1.00 0.00 C ATOM 352 OG1 THR A 27 -8.122 2.689 1.093 1.00 0.00 O ATOM 353 CG2 THR A 27 -5.713 2.858 1.107 1.00 0.00 C ATOM 0 H THR A 27 -8.806 2.551 -1.400 1.00 0.00 H new ATOM 0 HA THR A 27 -7.151 4.594 -0.507 1.00 0.00 H new ATOM 0 HB THR A 27 -6.886 1.583 -0.141 1.00 0.00 H new ATOM 0 HG1 THR A 27 -7.980 2.188 1.923 1.00 0.00 H new ATOM 0 HG21 THR A 27 -5.667 2.144 1.929 1.00 0.00 H new ATOM 0 HG22 THR A 27 -4.825 2.752 0.484 1.00 0.00 H new ATOM 0 HG23 THR A 27 -5.756 3.871 1.508 1.00 0.00 H new ATOM 361 N LEU A 28 -5.595 2.365 -2.411 1.00 0.00 N ATOM 362 CA LEU A 28 -4.417 2.153 -3.245 1.00 0.00 C ATOM 363 C LEU A 28 -4.221 3.315 -4.214 1.00 0.00 C ATOM 364 O LEU A 28 -3.142 3.904 -4.283 1.00 0.00 O ATOM 365 CB LEU A 28 -4.547 0.842 -4.023 1.00 0.00 C ATOM 366 CG LEU A 28 -3.733 0.743 -5.313 1.00 0.00 C ATOM 367 CD1 LEU A 28 -2.243 0.771 -5.008 1.00 0.00 C ATOM 368 CD2 LEU A 28 -4.099 -0.519 -6.079 1.00 0.00 C ATOM 0 H LEU A 28 -6.249 1.582 -2.398 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.546 2.096 -2.593 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.252 0.023 -3.367 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.598 0.691 -4.268 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.971 1.604 -5.937 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.680 0.700 -5.938 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.992 1.704 -4.503 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.988 -0.070 -4.364 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.510 -0.573 -6.994 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.891 -1.393 -5.462 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.159 -0.497 -6.331 1.00 0.00 H new ATOM 380 N SER A 29 -5.271 3.641 -4.960 1.00 0.00 N ATOM 381 CA SER A 29 -5.214 4.731 -5.927 1.00 0.00 C ATOM 382 C SER A 29 -4.528 5.954 -5.326 1.00 0.00 C ATOM 383 O SER A 29 -3.844 6.701 -6.024 1.00 0.00 O ATOM 384 CB SER A 29 -6.623 5.101 -6.395 1.00 0.00 C ATOM 385 OG SER A 29 -6.596 5.676 -7.690 1.00 0.00 O ATOM 0 H SER A 29 -6.172 3.166 -4.913 1.00 0.00 H new ATOM 0 HA SER A 29 -4.632 4.393 -6.784 1.00 0.00 H new ATOM 0 HB2 SER A 29 -7.253 4.211 -6.402 1.00 0.00 H new ATOM 0 HB3 SER A 29 -7.071 5.803 -5.691 1.00 0.00 H new ATOM 0 HG SER A 29 -7.509 5.902 -7.967 1.00 0.00 H new ATOM 391 N MET A 30 -4.718 6.152 -4.025 1.00 0.00 N ATOM 392 CA MET A 30 -4.118 7.284 -3.329 1.00 0.00 C ATOM 393 C MET A 30 -2.642 7.024 -3.041 1.00 0.00 C ATOM 394 O MET A 30 -1.834 7.952 -3.006 1.00 0.00 O ATOM 395 CB MET A 30 -4.863 7.559 -2.021 1.00 0.00 C ATOM 396 CG MET A 30 -6.310 7.978 -2.224 1.00 0.00 C ATOM 397 SD MET A 30 -6.979 8.873 -0.809 1.00 0.00 S ATOM 398 CE MET A 30 -8.582 8.093 -0.641 1.00 0.00 C ATOM 0 H MET A 30 -5.282 5.543 -3.432 1.00 0.00 H new ATOM 0 HA MET A 30 -4.196 8.159 -3.975 1.00 0.00 H new ATOM 0 HB2 MET A 30 -4.836 6.663 -1.401 1.00 0.00 H new ATOM 0 HB3 MET A 30 -4.340 8.342 -1.472 1.00 0.00 H new ATOM 0 HG2 MET A 30 -6.381 8.605 -3.112 1.00 0.00 H new ATOM 0 HG3 MET A 30 -6.918 7.093 -2.409 1.00 0.00 H new ATOM 0 HE1 MET A 30 -9.118 8.540 0.196 1.00 0.00 H new ATOM 0 HE2 MET A 30 -9.154 8.237 -1.557 1.00 0.00 H new ATOM 0 HE3 MET A 30 -8.450 7.026 -0.459 1.00 0.00 H new ATOM 408 N HIS A 31 -2.298 5.757 -2.836 1.00 0.00 N ATOM 409 CA HIS A 31 -0.919 5.375 -2.552 1.00 0.00 C ATOM 410 C HIS A 31 -0.055 5.488 -3.804 1.00 0.00 C ATOM 411 O HIS A 31 1.054 6.020 -3.758 1.00 0.00 O ATOM 412 CB HIS A 31 -0.864 3.948 -2.007 1.00 0.00 C ATOM 413 CG HIS A 31 0.428 3.247 -2.292 1.00 0.00 C ATOM 414 ND1 HIS A 31 1.534 3.342 -1.473 1.00 0.00 N ATOM 415 CD2 HIS A 31 0.788 2.434 -3.314 1.00 0.00 C ATOM 416 CE1 HIS A 31 2.517 2.620 -1.979 1.00 0.00 C ATOM 417 NE2 HIS A 31 2.090 2.059 -3.096 1.00 0.00 N ATOM 0 H HIS A 31 -2.955 4.977 -2.861 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.527 6.058 -1.799 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.024 3.973 -0.929 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.683 3.372 -2.437 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.166 2.136 -4.145 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.503 2.507 -1.552 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.639 1.446 -3.699 1.00 0.00 H new ATOM 425 N GLN A 32 -0.571 4.983 -4.920 1.00 0.00 N ATOM 426 CA GLN A 32 0.155 5.026 -6.184 1.00 0.00 C ATOM 427 C GLN A 32 0.688 6.428 -6.458 1.00 0.00 C ATOM 428 O GLN A 32 1.738 6.595 -7.080 1.00 0.00 O ATOM 429 CB GLN A 32 -0.751 4.579 -7.332 1.00 0.00 C ATOM 430 CG GLN A 32 -1.261 3.154 -7.185 1.00 0.00 C ATOM 431 CD GLN A 32 -1.673 2.542 -8.510 1.00 0.00 C ATOM 432 OE1 GLN A 32 -0.926 2.589 -9.488 1.00 0.00 O ATOM 433 NE2 GLN A 32 -2.868 1.963 -8.548 1.00 0.00 N ATOM 0 H GLN A 32 -1.488 4.540 -4.975 1.00 0.00 H new ATOM 0 HA GLN A 32 1.001 4.343 -6.111 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -1.603 5.256 -7.396 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.204 4.665 -8.271 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.484 2.539 -6.731 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.113 3.145 -6.505 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -3.454 1.947 -7.713 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -3.200 1.534 -9.412 1.00 0.00 H new ATOM 442 N LYS A 33 -0.042 7.435 -5.991 1.00 0.00 N ATOM 443 CA LYS A 33 0.357 8.824 -6.185 1.00 0.00 C ATOM 444 C LYS A 33 1.795 9.046 -5.728 1.00 0.00 C ATOM 445 O LYS A 33 2.500 9.903 -6.262 1.00 0.00 O ATOM 446 CB LYS A 33 -0.582 9.758 -5.417 1.00 0.00 C ATOM 447 CG LYS A 33 -1.941 9.929 -6.075 1.00 0.00 C ATOM 448 CD LYS A 33 -2.654 11.170 -5.567 1.00 0.00 C ATOM 449 CE LYS A 33 -3.523 10.857 -4.358 1.00 0.00 C ATOM 450 NZ LYS A 33 -4.916 10.510 -4.751 1.00 0.00 N ATOM 0 H LYS A 33 -0.914 7.315 -5.475 1.00 0.00 H new ATOM 0 HA LYS A 33 0.293 9.048 -7.250 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -0.722 9.370 -4.408 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -0.109 10.735 -5.319 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -1.817 9.996 -7.156 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -2.555 9.050 -5.879 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -1.919 11.930 -5.302 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -3.272 11.587 -6.362 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -3.086 10.028 -3.801 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -3.538 11.718 -3.689 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -5.489 10.353 -3.897 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -5.325 11.290 -5.304 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -4.909 9.644 -5.327 1.00 0.00 H new ATOM 464 N ILE A 34 2.224 8.268 -4.740 1.00 0.00 N ATOM 465 CA ILE A 34 3.579 8.378 -4.215 1.00 0.00 C ATOM 466 C ILE A 34 4.613 8.036 -5.283 1.00 0.00 C ATOM 467 O ILE A 34 5.732 8.549 -5.266 1.00 0.00 O ATOM 468 CB ILE A 34 3.789 7.456 -2.999 1.00 0.00 C ATOM 469 CG1 ILE A 34 4.066 6.023 -3.460 1.00 0.00 C ATOM 470 CG2 ILE A 34 2.573 7.498 -2.086 1.00 0.00 C ATOM 471 CD1 ILE A 34 4.371 5.072 -2.325 1.00 0.00 C ATOM 0 H ILE A 34 1.653 7.555 -4.287 1.00 0.00 H new ATOM 0 HA ILE A 34 3.712 9.414 -3.903 1.00 0.00 H new ATOM 0 HB ILE A 34 4.653 7.811 -2.437 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.201 5.653 -4.010 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.907 6.029 -4.154 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.737 6.841 -1.231 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.417 8.518 -1.735 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.693 7.165 -2.636 1.00 0.00 H new ATOM 0 HD11 ILE A 34 4.557 4.075 -2.725 1.00 0.00 H new ATOM 0 HD12 ILE A 34 5.254 5.418 -1.788 1.00 0.00 H new ATOM 0 HD13 ILE A 34 3.522 5.036 -1.642 1.00 0.00 H new ATOM 483 N HIS A 35 4.229 7.167 -6.212 1.00 0.00 N ATOM 484 CA HIS A 35 5.122 6.757 -7.291 1.00 0.00 C ATOM 485 C HIS A 35 5.135 7.795 -8.409 1.00 0.00 C ATOM 486 O HIS A 35 6.175 8.061 -9.012 1.00 0.00 O ATOM 487 CB HIS A 35 4.695 5.398 -7.846 1.00 0.00 C ATOM 488 CG HIS A 35 4.891 4.269 -6.882 1.00 0.00 C ATOM 489 ND1 HIS A 35 6.127 3.905 -6.390 1.00 0.00 N ATOM 490 CD2 HIS A 35 3.999 3.422 -6.317 1.00 0.00 C ATOM 491 CE1 HIS A 35 5.986 2.883 -5.565 1.00 0.00 C ATOM 492 NE2 HIS A 35 4.705 2.570 -5.504 1.00 0.00 N ATOM 0 H HIS A 35 3.306 6.733 -6.240 1.00 0.00 H new ATOM 0 HA HIS A 35 6.130 6.674 -6.884 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.643 5.445 -8.129 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.261 5.192 -8.754 1.00 0.00 H new ATOM 0 HD2 HIS A 35 2.931 3.417 -6.476 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.783 2.388 -5.031 1.00 0.00 H new ATOM 0 HE2 HIS A 35 4.305 1.817 -4.944 1.00 0.00 H new